Crystallography Open Database

Information card for entry 7203967

7203966 << 7203967 >> 7203968

Preview

Coordinates	7203967.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Chemical name	4-bis[4',5,5'-tris(methylsulfanyl)tetrathiafulvalenyl]
Formula	C18 H18 S14
Calculated formula	C18 H18 S14
Title of publication	New bi(tetrathiafulvalenyl) derivatives and their radical cations: synthetic and X-ray structural studies
Authors of publication	John, Derek E.; Moore, Adrian J.; Bryce, Martin R.; Batsanov, Andrei S.; Leech, Michael A.; Howard, Judith A. K.
Journal of publication	Journal of Materials Chemistry
Year of publication	2000
Journal volume	10
Journal issue	6
Pages of publication	1273
a	8.374 ± 0.001 Å
b	12.684 ± 0.002 Å
c	26.295 ± 0.003 Å
α	90°
β	96.2 ± 0.01°
γ	90°
Cell volume	2776.6 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.042
Weighted residual factors for all reflections	0.1194
Weighted residual factors for significantly intense reflections	0.1145
Goodness-of-fit parameter for all reflections	1.187
Goodness-of-fit parameter for significantly intense reflections	1.203
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7203967.cif
288193	2023-12-08	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9828. This change affected only the misspelt variants of the '_exptl_absorpt_process_details' data name.	7203967.cif
180370	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/39.	7203967.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7203967.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203967.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203967.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7203967.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7203967.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7203967.cif